A DFT study of imidazole adsorption pro perties on (۶,۰) boro n phosphide nanotube

Small and simple heterocycli c systems of ten have interestingly c omplex biological properties and belong to o ne of the m ost import ant classes of compounds in medicinal chem istry. Imidazole and th eir derivatives play a special role in medicinal chemistry because of their therapeutic properties [۱] suc h as antineoplastic, immunosuppre ssive, anti-inflammatory [۲], anti-bacterial, and anti-fungal activities [۳]. The objective of the present work was to study imida zole adsorption on BP NT surfaces as a functional group in gas phase and thereby to establish a deeper understand ing of the r ole of the BPNT in adsorption of imidazole o n the BPNT surfaces.

کلیدواژه ها:

Boron phosphide nanotube ، Adsorption ، Binding energy ، DFT